[Pw_forum] bfgs : error # 1

[Han Hsu]

Thank you very much.

Han

On Thu, April 8, 2010 2:20 am, Paolo Giannozzi wrote:
> Han Hsu wrote:
>
>>      energy   old            =   -1350.7860624581 Ry
>>      energy   new            =   -1350.7860605130 Ry
>
> sometimes, very close to convergence, numerical noise
> on forces confuses the bfgs algorithm. You are at almost
> perfect convergence anyway.
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>